GENERAL INFO

Title: 000003634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1433.08895305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0844 0.6590 2.0674 2.1715

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2562 -141.5492 -164.3988 -4.1388 -2.8109 3.5408

JOB |

Energies

Energy Value Units
SCF Done: -1433.08897834 Eh
Zero-point correction 0.398290 Eh
Thermal correction to Energy 0.423338 Eh
Thermal correction to Enthalpy 0.424282 Eh
Thermal correction to Gibbs Free Energy 0.341094 Eh
Sum of electronic and zero-point Energies -1432.690689 Eh
Sum of electronic and thermal Energies -1432.665640 Eh
Sum of electronic and thermal Enthalpies -1432.664696 Eh
Sum of electronic and thermal Free Energies -1432.747884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0603 0.3482 -2.1422 2.1711

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8659 -143.5415 -162.9480 2.3590 -3.9436 -6.3631

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